1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 485590
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c12c(NC(=O)NCc3nnc(o3)CC)c(ccc1nsn2)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C13H14N6O2S/c1-3-9-16-17-10(21-9)6-14-13(20)15-11-7(2)4-5-8-12(11)19-22-18-8/h4-5H,3,6H2,1-2H3,(H2,14,15,20)
• InChIKey: QCLSMAHNEZBFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.506726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3608164
• LogD (pH = 7.4): 1.3607848
• Log P: 1.3608171
• 摩尔折射率: 83.9508 cm^3
• 极化性: 30.959227 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4